ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate

C24H24ClFN2O5 — CID 58626727

IUPACethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)OC(C)(C)C)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C24H24ClFN2O5/c1-5-32-22(30)16-12-18(27-23(31)33-24(2,3)4)19-10-9-14(13-28(19)21(16)29)11-15-7-6-8-17(25)20(15)26/h6-10,12-13H,5,11H2,1-4H3,(H,27,31)
InChIKeyQECYZUHKQIYOAA-UHFFFAOYSA-N
MW474.92 g/mol
LogP5.21
Rot. Bonds5

About ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate

ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate (PubChem CID 58626727) has the molecular formula C24H24ClFN2O5 and a molecular weight of 474.92 g/mol. Its IUPAC name is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate
PubChem CID58626727
Molecular FormulaC24H24ClFN2O5
Molecular Weight474.92 g/mol
Exact Mass474.14
IUPAC Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)OC(C)(C)C)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C24H24ClFN2O5/c1-5-32-22(30)16-12-18(27-23(31)33-24(2,3)4)19-10-9-14(13-28(19)21(16)29)11-15-7-6-8-17(25)20(15)26/h6-10,12-13H,5,11H2,1-4H3,(H,27,31)
InChIKeyQECYZUHKQIYOAA-UHFFFAOYSA-N
XLogP5.21
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.92
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate (CID 58626727) is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(NC(=O)OC(C)(C)C)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate?
The InChIKey is QECYZUHKQIYOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O5/c1-5-32-22(30)16-12-18(27-23(31)33-24(2,3)4)19-10-9-14(13-28(19)21(16)29)11-15-7-6-8-17(25)20(15)26/h6-10,12-13H,5,11H2,1-4H3,(H,27,31).
What are the key properties of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate?
ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate has a molecular weight of 474.92 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 58626727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).